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CAS 35212-90-9 CBI-BB ZERO/001711 molecular structure lightbox
CAS RN: 35212-90-9

CBI-BB ZERO/001711

  • Product code: SSC-142084
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 35212-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

35212-90-9 / methyl 3-amino-6-nitro-1-benzothiophene-2-carboxylate

Standard CAS: 35212-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
35212-90-9
Multi CAS
No
Molecular Formula
C10H8N2O4S
Molecular Weight
252.250000
Exact Mass
252.020478
InChI
InChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-3-2-5(12(14)15)4-7(6)17-9/h2-4H,11H2,1H3
InChIKey
AVWYTSRBVOQDRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
64.23
TPSA
95.46

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.8
Consensus LogP
2.3
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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